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CsSmPdO3

Alexandria ALEX

Alex-ID: agm002228702 · Space group: C2/m (#12)

Basic Information

Formula
CsSmPdO3
Alex-ID
agm002228702
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.85
ų
Cell a
3.9735
Å
Cell b
6.9849
Å
Cell c
8.2739
Å
α angle
103.16
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSmPdO3
Cs
2.00 · 16.7%
O
6.00 · 50.0%
Pd
2.00 · 16.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-2.2609
eV/atom
Corrected total energy
-78.4252
eV
Raw total energy
-74.2115
eV

Electronic Structure

Indirect band gap
0.5580
eV
Direct band gap
0.8278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Cs4(PdO2)3 Sm2O3 Pd

Computed at

2018-07-20 19:43:48

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002228702).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002228702
data_agm002228702
_cell_length_a     3.97349
_cell_length_b     6.98486
_cell_length_c     8.27391
_cell_angle_alpha  103.15767
_cell_angle_beta   90.00329
_cell_angle_gamma  106.52656
_cell_volume       213.85275
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.64216 0.28445 0.56647 1.00000
  Cs2 Cs 0.35784 0.71555 0.43353 1.00000
  O1 O 0.14784 0.29557 0.24615 1.00000
  O2 O 0.17180 0.34353 0.88309 1.00000
  O3 O 0.49139 0.98278 0.16502 1.00000
  O4 O 0.82820 0.65647 0.11691 1.00000
  O5 O 0.50861 0.01722 0.83498 1.00000
  O6 O 0.85216 0.70443 0.75385 1.00000
  Pd1 Pd 0.99013 0.98025 0.20112 1.00000
  Pd2 Pd 0.00987 0.01975 0.79888 1.00000
  Sm1 Sm 0.35094 0.70189 0.93027 1.00000
  Sm2 Sm 0.64906 0.29811 0.06974 1.00000
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